[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride

C21H27Cl2N3S — CID 19919596

IUPAC[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cc2c(N3CCN(CCc4ccccc4)CC3)cccc2s1
InChIInChI=1S/C21H25N3S.2ClH/c22-16-18-15-19-20(7-4-8-21(19)25-18)24-13-11-23(12-14-24)10-9-17-5-2-1-3-6-17;;/h1-8,15H,9-14,16,22H2;2*1H
InChIKeyQPBIWQPDIFMYBA-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.57
Rot. Bonds5

About [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride

[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride (PubChem CID 19919596) has the molecular formula C21H27Cl2N3S and a molecular weight of 424.44 g/mol. Its IUPAC name is [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride
PubChem CID19919596
Molecular FormulaC21H27Cl2N3S
Molecular Weight424.44 g/mol
Exact Mass423.13
IUPAC Name[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cc2c(N3CCN(CCc4ccccc4)CC3)cccc2s1
InChIInChI=1S/C21H25N3S.2ClH/c22-16-18-15-19-20(7-4-8-21(19)25-18)24-13-11-23(12-14-24)10-9-17-5-2-1-3-6-17;;/h1-8,15H,9-14,16,22H2;2*1H
InChIKeyQPBIWQPDIFMYBA-UHFFFAOYSA-N
XLogP4.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-en-1-ol
CID 19919637
ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 67619262
4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid
CID 57323023
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 138374893
4-[4-(2-phenylethyl)piperazin-1-yl]chromen-2-one
CID 11837123
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]benzoic acid
CID 15289956
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 138374857
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 3044295
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]benzimidazol-2-one;hydrochloride
CID 22464414
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride (CID 19919596) is [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride is Cl.Cl.NCc1cc2c(N3CCN(CCc4ccccc4)CC3)cccc2s1.
What is the InChIKey of [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride?
The InChIKey is QPBIWQPDIFMYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S.2ClH/c22-16-18-15-19-20(7-4-8-21(19)25-18)24-13-11-23(12-14-24)10-9-17-5-2-1-3-6-17;;/h1-8,15H,9-14,16,22H2;2*1H.
What are the key properties of [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride?
[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 424.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 19919596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).